============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 5 1.000 13.713 -3.812 -8.474 -99.200 -91.000 PHE 31 1.000 19.655 -14.609 -3.592 -99.200 -91.000 HIS 41 0.900 7.046 -2.342 -17.547 -99.200 -91.000 TRP 51 1.040 7.321 3.794 -14.257 -99.200 -91.000 TRP6 51 1.020 7.619 4.854 -12.174 -99.200 -91.000 PHE 56 1.000 14.937 4.668 -20.680 -99.200 -91.000 TYR 61 0.840 23.836 11.074 -24.283 -99.200 -91.000 TYR 81 0.840 22.834 15.647 -25.895 -99.200 -91.000 TYR 101 0.840 5.179 -0.941 -14.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n02A3 GLY -1 HA2 -0.02 -0.07 0.14 -0.51 4.01 3.55 1n02A3 GLY -1 HA3 -0.02 -0.06 0.13 -0.51 4.01 3.56 1n02A3 LEU 1 H -0.03 -0.09 0.07 -0.55 8.37 7.77 1n02A3 LEU 1 HA -0.06 0.17 0.66 -0.75 4.35 4.37 1n02A3 LEU 1 HB2 -0.04 -0.00 -0.28 -0.04 1.64 1.28 1n02A3 LEU 1 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.57 1n02A3 LEU 1 HG -0.06 0.04 0.11 -0.04 1.64 1.68 1n02A3 LEU 1 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.79 1n02A3 LEU 1 HD23 -0.12 0.02 -0.06 -0.04 0.89 0.69 1n02A3 GLY 2 H -0.03 -0.08 0.09 -0.55 8.43 7.86 1n02A3 GLY 2 HA2 -0.02 -0.18 0.31 -0.51 4.01 3.61 1n02A3 GLY 2 HA3 -0.05 0.62 0.65 -0.51 4.01 4.72 1n02A3 LYS 3 H 0.03 0.05 0.08 -0.55 8.42 8.02 1n02A3 LYS 3 HA -0.01 0.24 0.77 -0.75 4.32 4.57 1n02A3 LYS 3 HB2 -0.01 -0.04 -0.03 -0.04 1.87 1.75 1n02A3 LYS 3 HB3 -0.02 -0.08 0.15 -0.04 1.79 1.80 1n02A3 LYS 3 HG2 -0.05 -0.10 0.04 -0.04 1.46 1.31 1n02A3 LYS 3 HG3 -0.03 0.30 0.11 -0.04 1.46 1.80 1n02A3 LYS 3 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.59 1n02A3 LYS 3 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 1n02A3 LYS 3 HE2 -0.02 0.16 -0.07 -0.04 2.99 3.01 1n02A3 LYS 3 HE3 -0.02 -0.11 -0.09 -0.04 2.99 2.73 1n02A3 PHE 4 H 0.19 0.45 0.09 -0.55 8.34 8.52 1n02A3 PHE 4 HA -0.00 0.12 0.54 -0.75 4.62 4.53 1n02A3 PHE 4 HB2 0.01 0.04 -0.35 -0.04 3.15 2.80 1n02A3 PHE 4 HB3 -0.01 0.09 -0.65 -0.04 3.06 2.45 1n02A3 PHE 4 HD2 0.01 0.22 -0.27 -0.04 7.28 7.20 1n02A3 PHE 4 HE2 0.03 0.00 -0.34 -0.04 7.38 7.03 1n02A3 PHE 4 HZ 0.03 0.06 -0.07 -0.04 7.32 7.30 1n02A3 ILE 5 H -1.20 0.13 0.02 -0.55 8.25 6.65 1n02A3 ILE 5 HA -0.44 0.15 0.28 -0.75 4.18 3.41 1n02A3 ILE 5 HB -1.00 -0.03 0.03 -0.04 1.89 0.85 1n02A3 ILE 5 HG12 -0.18 -0.09 -0.04 -0.04 1.49 1.14 1n02A3 ILE 5 HG13 -0.17 0.13 0.03 -0.04 1.21 1.16 1n02A3 ILE 5 HG23 -0.28 -0.02 -0.05 -0.04 0.93 0.53 1n02A3 ILE 5 HD13 -0.13 0.01 -0.27 -0.04 0.88 0.45 1n02A3 GLU 6 H -0.17 -0.01 -0.70 -0.55 8.60 7.18 1n02A3 GLU 6 HA -0.06 0.12 0.48 -0.75 4.29 4.08 1n02A3 GLU 6 HB2 -0.05 0.05 -0.04 -0.04 2.09 2.00 1n02A3 GLU 6 HB3 -0.03 0.05 -0.02 -0.04 1.99 1.95 1n02A3 GLU 6 HG2 -0.08 -0.11 -0.06 -0.04 2.34 2.05 1n02A3 GLU 6 HG3 -0.04 0.04 -0.01 -0.04 2.34 2.29 1n02A3 THR 7 H -0.02 0.21 -0.36 -0.55 8.28 7.55 1n02A3 THR 7 HA 0.03 0.21 0.86 -0.75 4.39 4.73 1n02A3 THR 7 HB -0.01 -0.01 0.21 -0.04 4.32 4.46 1n02A3 THR 7 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 1n02A3 CYS 8 H 0.02 0.19 -0.29 -0.55 8.50 7.88 1n02A3 CYS 8 HA 0.20 0.11 1.05 -0.75 4.58 5.18 1n02A3 CYS 8 HB2 0.14 -0.10 -0.22 -0.04 2.97 2.74 1n02A3 CYS 8 HB3 0.19 0.07 -0.12 -0.04 2.97 3.07 1n02A3 ARG 9 H 0.16 0.72 0.30 -0.55 8.46 9.10 1n02A3 ARG 9 HA 0.03 0.18 0.86 -0.75 4.34 4.65 1n02A3 ARG 9 HB2 -0.08 -0.08 0.09 -0.04 1.90 1.80 1n02A3 ARG 9 HB3 -0.04 0.08 -0.06 -0.04 1.80 1.74 1n02A3 ARG 9 HG2 0.12 -0.00 -0.11 -0.04 1.67 1.64 1n02A3 ARG 9 HG3 -0.05 -0.01 -0.10 -0.04 1.67 1.46 1n02A3 ARG 9 HD2 -0.69 0.03 -0.10 -0.04 3.22 2.43 1n02A3 ARG 9 HD3 -1.35 -0.02 -0.12 -0.04 3.22 1.69 1n02A3 ASN 10 H -0.01 0.14 0.15 -0.55 8.53 8.27 1n02A3 ASN 10 HA 0.01 0.05 0.36 -0.75 4.76 4.42 1n02A3 ASN 10 HB2 0.01 0.04 0.18 -0.04 2.88 3.07 1n02A3 ASN 10 HB3 -0.01 0.01 0.06 -0.04 2.79 2.80 1n02A3 ASN 10 HD21 -0.06 0.02 -0.14 -0.04 7.03 6.81 1n02A3 ASN 10 HD22 -0.03 0.01 -0.17 -0.04 7.74 7.50 1n02A3 THR 11 H 0.04 -0.01 -0.05 -0.55 8.28 7.71 1n02A3 THR 11 HA 0.10 0.19 0.62 -0.75 4.39 4.54 1n02A3 THR 11 HB 0.13 0.13 -0.05 -0.04 4.32 4.49 1n02A3 THR 11 HG23 0.14 0.01 -0.21 -0.04 1.22 1.12 1n02A3 GLN 12 H 0.07 0.50 0.34 -0.55 8.47 8.83 1n02A3 GLN 12 HA 0.04 0.13 0.61 -0.75 4.36 4.38 1n02A3 GLN 12 HB2 0.03 0.00 0.10 -0.04 2.15 2.24 1n02A3 GLN 12 HB3 0.03 0.07 -0.07 -0.04 2.02 2.00 1n02A3 GLN 12 HG2 0.04 0.17 -0.18 -0.04 2.40 2.39 1n02A3 GLN 12 HG3 0.04 -0.04 -0.06 -0.04 2.39 2.29 1n02A3 GLN 12 HE21 0.02 0.01 -0.11 -0.04 6.97 6.84 1n02A3 GLN 12 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.58 1n02A3 LEU 13 H 0.03 0.16 0.22 -0.55 8.37 8.24 1n02A3 LEU 13 HA 0.05 0.16 0.99 -0.75 4.35 4.79 1n02A3 LEU 13 HB2 0.05 -0.11 -0.12 -0.04 1.64 1.41 1n02A3 LEU 13 HB3 0.03 0.02 0.09 -0.04 1.64 1.74 1n02A3 LEU 13 HG 0.06 0.21 -0.14 -0.04 1.64 1.74 1n02A3 LEU 13 HD13 0.11 -0.04 -0.34 -0.04 0.93 0.61 1n02A3 LEU 13 HD23 0.05 0.02 -0.28 -0.04 0.89 0.64 1n02A3 ALA 14 H 0.05 0.93 0.28 -0.55 8.40 9.11 1n02A3 ALA 14 HA 0.02 0.20 0.93 -0.75 4.34 4.74 1n02A3 ALA 14 HB3 0.03 -0.02 -0.10 -0.04 1.41 1.28 1n02A3 GLY 15 H 0.02 0.15 0.13 -0.55 8.43 8.18 1n02A3 GLY 15 HA2 0.01 0.08 0.33 -0.51 4.01 3.92 1n02A3 GLY 15 HA3 0.00 -0.04 0.42 -0.51 4.01 3.89 1n02A3 SER 16 H -0.02 0.07 0.19 -0.55 8.46 8.16 1n02A3 SER 16 HA 0.01 0.18 0.66 -0.75 4.49 4.59 1n02A3 SER 16 HB2 -0.09 -0.06 0.06 -0.04 3.95 3.82 1n02A3 SER 16 HB3 -0.04 0.10 0.10 -0.04 3.93 4.04 1n02A3 SER 17 H -0.04 0.01 0.05 -0.55 8.46 7.93 1n02A3 SER 17 HA 0.21 0.29 0.67 -0.75 4.49 4.90 1n02A3 SER 17 HB2 -0.27 -0.04 0.04 -0.04 3.95 3.64 1n02A3 SER 17 HB3 -1.14 0.08 -0.12 -0.04 3.93 2.71 1n02A3 GLU 18 H 0.05 0.52 0.02 -0.55 8.60 8.64 1n02A3 GLU 18 HA 0.07 -0.07 1.14 -0.75 4.29 4.67 1n02A3 GLU 18 HB2 0.03 0.21 -0.01 -0.04 2.09 2.28 1n02A3 GLU 18 HB3 0.04 0.04 -0.08 -0.04 1.99 1.95 1n02A3 GLU 18 HG2 0.02 0.06 -0.06 -0.04 2.34 2.33 1n02A3 GLU 18 HG3 0.03 -0.13 0.02 -0.04 2.34 2.22 1n02A3 LEU 19 H 0.06 0.61 0.38 -0.55 8.37 8.87 1n02A3 LEU 19 HA 0.05 0.23 1.14 -0.75 4.35 5.01 1n02A3 LEU 19 HB2 0.06 -0.01 -0.10 -0.04 1.64 1.54 1n02A3 LEU 19 HB3 0.03 0.02 0.13 -0.04 1.64 1.78 1n02A3 LEU 19 HG 0.00 -0.07 -0.35 -0.04 1.64 1.18 1n02A3 LEU 19 HD13 0.09 0.05 -0.10 -0.04 0.93 0.93 1n02A3 LEU 19 HD23 0.00 -0.02 -0.18 -0.04 0.89 0.66 1n02A3 ALA 20 H 0.05 0.63 0.31 -0.55 8.40 8.85 1n02A3 ALA 20 HA 0.03 0.10 1.22 -0.75 4.34 4.95 1n02A3 ALA 20 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 1n02A3 ALA 21 H 0.05 0.88 0.48 -0.55 8.40 9.26 1n02A3 ALA 21 HA 0.07 0.33 0.64 -0.75 4.34 4.62 1n02A3 ALA 21 HB3 0.13 0.01 -0.21 -0.04 1.41 1.30 1n02A3 GLU 22 H 0.09 0.59 0.22 -0.55 8.60 8.96 1n02A3 GLU 22 HA 0.10 0.21 1.08 -0.75 4.29 4.93 1n02A3 GLU 22 HB2 0.09 -0.04 -0.01 -0.04 2.09 2.09 1n02A3 GLU 22 HB3 0.16 -0.01 -0.24 -0.04 1.99 1.86 1n02A3 GLU 22 HG2 0.06 -0.03 -0.23 -0.04 2.34 2.10 1n02A3 GLU 22 HG3 0.05 -0.02 -0.22 -0.04 2.34 2.11 1n02A3 CYS 23 H 0.12 0.75 0.28 -0.55 8.50 9.10 1n02A3 CYS 23 HA 0.18 0.17 1.10 -0.75 4.58 5.27 1n02A3 CYS 23 HB2 0.06 -0.04 -0.18 -0.04 2.97 2.77 1n02A3 CYS 23 HB3 0.06 0.09 -0.11 -0.04 2.97 2.97 1n02A3 LYS 24 H -0.12 0.40 0.21 -0.55 8.42 8.36 1n02A3 LYS 24 HA -0.50 0.18 0.44 -0.75 4.32 3.68 1n02A3 LYS 24 HB2 -0.67 -0.04 -0.14 -0.04 1.87 0.97 1n02A3 LYS 24 HB3 -1.90 -0.04 -0.05 -0.04 1.79 -0.25 1n02A3 LYS 24 HG2 -0.21 0.18 0.13 -0.04 1.46 1.53 1n02A3 LYS 24 HG3 -0.20 -0.04 0.05 -0.04 1.46 1.23 1n02A3 LYS 24 HD2 -0.12 -0.01 -0.02 -0.04 1.69 1.49 1n02A3 LYS 24 HD3 -0.26 -0.03 -0.07 -0.04 1.68 1.28 1n02A3 LYS 24 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.82 1n02A3 LYS 24 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.96 1n02A3 THR 25 H -0.18 0.81 0.35 -0.55 8.28 8.71 1n02A3 THR 25 HA -0.06 0.04 0.38 -0.75 4.39 4.00 1n02A3 THR 25 HB -0.04 -0.11 0.14 -0.04 4.32 4.27 1n02A3 THR 25 HG23 -0.03 0.08 -0.05 -0.04 1.22 1.18 1n02A3 ARG 26 H -0.04 0.17 0.16 -0.55 8.46 8.20 1n02A3 ARG 26 HA -0.04 0.16 0.45 -0.75 4.34 4.14 1n02A3 ARG 26 HB2 -0.02 -0.00 0.09 -0.04 1.90 1.93 1n02A3 ARG 26 HB3 -0.02 0.07 0.09 -0.04 1.80 1.90 1n02A3 ARG 26 HG2 -0.02 0.06 0.10 -0.04 1.67 1.76 1n02A3 ARG 26 HG3 -0.02 -0.11 0.18 -0.04 1.67 1.67 1n02A3 ARG 26 HD2 -0.01 0.04 0.04 -0.04 3.22 3.25 1n02A3 ARG 26 HD3 -0.01 0.01 0.05 -0.04 3.22 3.23 1n02A3 ALA 27 H -0.04 0.02 -0.25 -0.55 8.40 7.58 1n02A3 ALA 27 HA -0.03 0.19 0.53 -0.75 4.34 4.27 1n02A3 ALA 27 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1n02A3 GLN 28 H -0.09 0.36 -0.74 -0.55 8.47 7.46 1n02A3 GLN 28 HA -0.16 0.07 0.19 -0.75 4.36 3.71 1n02A3 GLN 28 HB2 -0.03 0.18 0.22 -0.04 2.15 2.48 1n02A3 GLN 28 HB3 -0.04 -0.05 0.14 -0.04 2.02 2.03 1n02A3 GLN 28 HG2 -0.04 0.01 -0.07 -0.04 2.40 2.25 1n02A3 GLN 28 HG3 -0.04 -0.03 -0.54 -0.04 2.39 1.74 1n02A3 GLN 28 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.89 1n02A3 GLN 28 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 1n02A3 GLN 29 H -0.13 -0.00 -0.16 -0.55 8.47 7.63 1n02A3 GLN 29 HA -0.00 0.23 0.87 -0.75 4.36 4.71 1n02A3 GLN 29 HB2 -0.03 -0.12 -0.04 -0.04 2.15 1.91 1n02A3 GLN 29 HB3 0.01 0.07 -0.10 -0.04 2.02 1.96 1n02A3 GLN 29 HG2 -0.00 0.16 -0.36 -0.04 2.40 2.16 1n02A3 GLN 29 HG3 -0.00 -0.03 -0.13 -0.04 2.39 2.19 1n02A3 GLN 29 HE21 0.06 0.07 0.08 -0.04 6.97 7.13 1n02A3 GLN 29 HE22 0.05 -0.01 0.02 -0.04 7.69 7.70 1n02A3 PHE 30 H 0.21 0.20 0.08 -0.55 8.34 8.28 1n02A3 PHE 30 HA 0.02 0.12 0.51 -0.75 4.62 4.51 1n02A3 PHE 30 HB2 0.01 0.01 0.07 -0.04 3.15 3.20 1n02A3 PHE 30 HB3 0.02 0.01 -0.19 -0.04 3.06 2.85 1n02A3 PHE 30 HD2 0.01 0.01 -0.19 -0.04 7.28 7.07 1n02A3 PHE 30 HE2 0.01 0.04 -0.13 -0.04 7.38 7.26 1n02A3 PHE 30 HZ 0.00 0.04 -0.11 -0.04 7.32 7.22 1n02A3 VAL 31 H 0.09 0.49 0.13 -0.55 8.24 8.41 1n02A3 VAL 31 HA 0.08 0.14 0.90 -0.75 4.13 4.49 1n02A3 VAL 31 HB 0.04 0.06 0.09 -0.04 2.12 2.27 1n02A3 VAL 31 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.73 1n02A3 VAL 31 HG23 0.02 0.03 0.09 -0.04 0.95 1.04 1n02A3 SER 32 H 0.05 0.11 0.17 -0.55 8.46 8.24 1n02A3 SER 32 HA 0.06 0.06 0.60 -0.75 4.49 4.46 1n02A3 SER 32 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 1n02A3 SER 32 HB3 0.04 -0.03 0.12 -0.04 3.93 4.02 1n02A3 THR 33 H 0.05 0.86 0.58 -0.55 8.28 9.23 1n02A3 THR 33 HA 0.03 0.12 0.84 -0.75 4.39 4.62 1n02A3 THR 33 HB 0.04 0.43 0.03 -0.04 4.32 4.78 1n02A3 THR 33 HG23 0.06 -0.06 -0.21 -0.04 1.22 0.98 1n02A3 LYS 34 H 0.02 0.24 0.29 -0.55 8.42 8.41 1n02A3 LYS 34 HA 0.02 0.17 1.05 -0.75 4.32 4.80 1n02A3 LYS 34 HB2 0.03 0.01 -0.18 -0.04 1.87 1.69 1n02A3 LYS 34 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.73 1n02A3 LYS 34 HG2 0.03 -0.04 -0.12 -0.04 1.46 1.29 1n02A3 LYS 34 HG3 0.03 0.06 -0.15 -0.04 1.46 1.36 1n02A3 LYS 34 HD2 0.03 -0.07 -0.20 -0.04 1.69 1.40 1n02A3 LYS 34 HD3 0.02 0.03 -0.12 -0.04 1.68 1.57 1n02A3 LYS 34 HE2 0.02 0.03 -0.10 -0.04 2.99 2.90 1n02A3 LYS 34 HE3 0.02 -0.06 -0.15 -0.04 2.99 2.76 1n02A3 ILE 35 H 0.01 0.98 0.40 -0.55 8.25 9.09 1n02A3 ILE 35 HA 0.04 0.16 0.89 -0.75 4.18 4.52 1n02A3 ILE 35 HB -0.08 0.00 -0.18 -0.04 1.89 1.60 1n02A3 ILE 35 HG12 -0.04 -0.03 -0.21 -0.04 1.49 1.18 1n02A3 ILE 35 HG13 0.11 0.02 -0.18 -0.04 1.21 1.13 1n02A3 ILE 35 HG23 -0.09 0.06 -0.01 -0.04 0.93 0.85 1n02A3 ILE 35 HD13 -0.02 0.01 -0.21 -0.04 0.88 0.62 1n02A3 ASN 36 H 0.11 0.23 0.14 -0.55 8.53 8.46 1n02A3 ASN 36 HA 0.07 0.03 0.81 -0.75 4.76 4.92 1n02A3 ASN 36 HB2 0.04 0.08 0.11 -0.04 2.88 3.07 1n02A3 ASN 36 HB3 0.05 0.03 0.17 -0.04 2.79 3.00 1n02A3 ASN 36 HD21 0.02 0.05 -0.01 -0.04 7.03 7.04 1n02A3 ASN 36 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 1n02A3 LEU 37 H 0.13 0.35 0.46 -0.55 8.37 8.77 1n02A3 LEU 37 HA 0.29 0.09 0.69 -0.75 4.35 4.66 1n02A3 LEU 37 HB2 0.33 0.27 0.05 -0.04 1.64 2.25 1n02A3 LEU 37 HB3 0.28 -0.04 0.10 -0.04 1.64 1.93 1n02A3 LEU 37 HG 0.15 -0.02 -0.17 -0.04 1.64 1.56 1n02A3 LEU 37 HD13 0.11 0.14 -0.11 -0.04 0.93 1.03 1n02A3 LEU 37 HD23 0.07 0.00 -0.14 -0.04 0.89 0.78 1n02A3 ASP 38 H 0.07 0.07 -0.01 -0.55 8.40 7.98 1n02A3 ASP 38 HA -0.12 0.00 0.44 -0.75 4.63 4.21 1n02A3 ASP 38 HB2 -0.04 0.02 0.01 -0.04 2.71 2.65 1n02A3 ASP 38 HB3 -0.10 0.01 0.04 -0.04 2.70 2.61 1n02A3 ASP 39 H -0.01 0.03 -0.25 -0.55 8.40 7.62 1n02A3 ASP 39 HA -0.04 0.16 0.51 -0.75 4.63 4.50 1n02A3 ASP 39 HB2 -0.23 0.03 -0.07 -0.04 2.71 2.40 1n02A3 ASP 39 HB3 -0.11 0.05 0.04 -0.04 2.70 2.64 1n02A3 HIS 40 H 0.11 -0.09 -0.56 -0.55 8.41 7.33 1n02A3 HIS 40 HA -0.02 0.13 0.68 -0.75 4.63 4.67 1n02A3 HIS 40 HB2 0.15 -0.02 0.25 -0.04 3.26 3.60 1n02A3 HIS 40 HB3 0.32 -0.02 -0.01 -0.04 3.20 3.45 1n02A3 HIS 40 HD2 -0.89 0.04 -0.02 -0.04 6.97 6.06 1n02A3 HIS 40 HE1 0.00 -0.06 0.01 -0.04 7.75 7.65 1n02A3 ILE 41 H 0.31 0.20 0.26 -0.55 8.25 8.46 1n02A3 ILE 41 HA 0.02 0.04 0.69 -0.75 4.18 4.17 1n02A3 ILE 41 HB 0.32 -0.00 0.09 -0.04 1.89 2.26 1n02A3 ILE 41 HG12 0.22 -0.10 0.10 -0.04 1.49 1.67 1n02A3 ILE 41 HG13 -0.04 -0.04 -0.02 -0.04 1.21 1.06 1n02A3 ILE 41 HG23 -0.38 0.00 -0.02 -0.04 0.93 0.49 1n02A3 ILE 41 HD13 -0.33 0.01 -0.14 -0.04 0.88 0.38 1n02A3 ALA 42 H -0.01 0.72 0.51 -0.55 8.40 9.07 1n02A3 ALA 42 HA 0.20 0.19 0.86 -0.75 4.34 4.84 1n02A3 ALA 42 HB3 0.08 0.02 -0.12 -0.04 1.41 1.35 1n02A3 ASN 43 H 0.11 0.21 -0.02 -0.55 8.53 8.28 1n02A3 ASN 43 HA 0.05 0.25 0.86 -0.75 4.76 5.16 1n02A3 ASN 43 HB2 0.20 -0.05 0.02 -0.04 2.88 3.01 1n02A3 ASN 43 HB3 0.10 0.02 0.15 -0.04 2.79 3.02 1n02A3 ASN 43 HD21 0.06 0.02 -0.19 -0.04 7.03 6.88 1n02A3 ASN 43 HD22 0.06 0.08 -0.30 -0.04 7.74 7.54 1n02A3 ILE 44 H 0.00 0.83 0.13 -0.55 8.25 8.66 1n02A3 ILE 44 HA 0.02 0.17 0.90 -0.75 4.18 4.51 1n02A3 ILE 44 HB 0.00 0.06 0.11 -0.04 1.89 2.01 1n02A3 ILE 44 HG12 0.02 -0.04 -0.35 -0.04 1.49 1.08 1n02A3 ILE 44 HG13 0.03 0.03 -0.14 -0.04 1.21 1.08 1n02A3 ILE 44 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 1n02A3 ILE 44 HD13 0.03 0.03 -0.22 -0.04 0.88 0.68 1n02A3 ASP 45 H 0.02 0.28 0.01 -0.55 8.40 8.17 1n02A3 ASP 45 HA 0.01 -0.01 0.35 -0.75 4.63 4.23 1n02A3 ASP 45 HB2 0.01 0.00 -0.13 -0.04 2.71 2.55 1n02A3 ASP 45 HB3 0.01 0.25 0.23 -0.04 2.70 3.14 1n02A3 GLY 46 H 0.03 0.05 -0.27 -0.55 8.43 7.69 1n02A3 GLY 46 HA2 0.05 0.01 -0.03 -0.51 4.01 3.53 1n02A3 GLY 46 HA3 0.03 0.11 0.26 -0.51 4.01 3.90 1n02A3 THR 47 H -0.00 0.15 -0.77 -0.55 8.28 7.11 1n02A3 THR 47 HA -0.05 0.16 0.84 -0.75 4.39 4.59 1n02A3 THR 47 HB -0.02 0.06 -0.02 -0.04 4.32 4.30 1n02A3 THR 47 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.08 1n02A3 LEU 48 H -0.12 0.14 0.06 -0.55 8.37 7.90 1n02A3 LEU 48 HA -0.19 0.21 0.65 -0.75 4.35 4.26 1n02A3 LEU 48 HB2 -0.24 -0.02 0.01 -0.04 1.64 1.34 1n02A3 LEU 48 HB3 -0.39 -0.01 -0.08 -0.04 1.64 1.12 1n02A3 LEU 48 HG -0.23 -0.02 -0.11 -0.04 1.64 1.24 1n02A3 LEU 48 HD13 -0.27 -0.01 -0.12 -0.04 0.93 0.48 1n02A3 LEU 48 HD23 -0.72 0.02 -0.12 -0.04 0.89 0.03 1n02A3 LYS 49 H -0.15 0.59 0.37 -0.55 8.42 8.67 1n02A3 LYS 49 HA -0.28 0.14 0.76 -0.75 4.32 4.18 1n02A3 LYS 49 HB2 -0.01 -0.02 -0.12 -0.04 1.87 1.68 1n02A3 LYS 49 HB3 0.03 0.01 0.04 -0.04 1.79 1.84 1n02A3 LYS 49 HG2 -0.07 0.16 -0.34 -0.04 1.46 1.17 1n02A3 LYS 49 HG3 -0.04 0.04 -0.41 -0.04 1.46 1.01 1n02A3 LYS 49 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 1n02A3 LYS 49 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 1n02A3 LYS 49 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 1n02A3 LYS 49 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 1n02A3 TRP 50 H 0.20 0.14 0.13 -0.55 7.97 7.89 1n02A3 TRP 50 HA 0.09 0.12 0.75 -0.75 4.62 4.84 1n02A3 TRP 50 HB2 0.10 -0.04 0.17 -0.04 3.23 3.42 1n02A3 TRP 50 HB3 0.13 0.08 -0.01 -0.04 3.23 3.39 1n02A3 TRP 50 HD1 0.23 0.08 -0.24 -0.04 7.22 7.26 1n02A3 TRP 50 HE1 0.20 -0.07 -0.09 -0.04 10.20 10.20 1n02A3 TRP 50 HE3 0.06 0.00 0.06 -0.04 7.59 7.67 1n02A3 TRP 50 HZ2 0.01 -0.11 -0.00 -0.04 7.44 7.30 1n02A3 TRP 50 HZ3 0.02 0.01 0.03 -0.04 7.13 7.15 1n02A3 TRP 50 HH2 0.00 0.14 0.07 -0.04 7.19 7.36 1n02A3 GLN 51 H 0.22 0.68 0.31 -0.55 8.47 9.13 1n02A3 GLN 51 HA 0.12 0.06 0.43 -0.75 4.36 4.21 1n02A3 GLN 51 HB2 0.09 -0.11 -0.43 -0.04 2.15 1.66 1n02A3 GLN 51 HB3 0.07 -0.02 -0.21 -0.04 2.02 1.81 1n02A3 GLN 51 HG2 0.11 0.20 0.28 -0.04 2.40 2.94 1n02A3 GLN 51 HG3 0.08 -0.09 -0.15 -0.04 2.39 2.19 1n02A3 GLN 51 HE21 0.04 -0.05 -0.13 -0.04 6.97 6.79 1n02A3 GLN 51 HE22 0.03 -0.02 -0.07 -0.04 7.69 7.60 1n02A3 PRO 52 HA -0.02 0.45 0.46 -0.51 4.44 4.83 1n02A3 PRO 52 HB2 -0.02 -0.04 0.26 -0.04 2.28 2.44 1n02A3 PRO 52 HB3 -0.04 0.03 0.16 -0.04 2.02 2.14 1n02A3 PRO 52 HG2 0.01 -0.00 0.08 -0.04 2.03 2.08 1n02A3 PRO 52 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 1n02A3 PRO 52 HD2 0.04 0.07 0.13 -0.04 3.68 3.88 1n02A3 PRO 52 HD3 0.03 0.11 0.14 -0.04 3.65 3.90 1n02A3 SER 53 H 0.05 1.03 0.09 -0.55 8.46 9.08 1n02A3 SER 53 HA -0.00 -0.01 0.57 -0.75 4.49 4.29 1n02A3 SER 53 HB2 0.02 -0.06 -0.08 -0.04 3.95 3.80 1n02A3 SER 53 HB3 0.02 0.09 -0.08 -0.04 3.93 3.92 1n02A3 ASN 54 H -0.03 0.06 0.13 -0.55 8.53 8.14 1n02A3 ASN 54 HA -0.09 0.41 0.88 -0.75 4.76 5.21 1n02A3 ASN 54 HB2 -0.15 -0.06 0.16 -0.04 2.88 2.79 1n02A3 ASN 54 HB3 -0.25 -0.12 0.12 -0.04 2.79 2.50 1n02A3 ASN 54 HD21 -0.09 -0.02 0.01 -0.04 7.03 6.89 1n02A3 ASN 54 HD22 -0.06 0.03 -0.03 -0.04 7.74 7.64 1n02A3 PHE 55 H 0.13 0.51 0.16 -0.55 8.34 8.58 1n02A3 PHE 55 HA 0.00 0.00 0.27 -0.75 4.62 4.14 1n02A3 PHE 55 HB2 -0.01 -0.00 -0.21 -0.04 3.15 2.89 1n02A3 PHE 55 HB3 -0.02 0.08 -0.54 -0.04 3.06 2.53 1n02A3 PHE 55 HD2 -0.01 0.12 -0.35 -0.04 7.28 7.00 1n02A3 PHE 55 HE2 -0.00 0.06 -0.16 -0.04 7.38 7.24 1n02A3 PHE 55 HZ 0.00 -0.04 -0.06 -0.04 7.32 7.18 1n02A3 SER 56 H -0.91 0.05 -0.57 -0.55 8.46 6.47 1n02A3 SER 56 HA -0.12 0.14 0.26 -0.75 4.49 4.02 1n02A3 SER 56 HB2 -0.15 0.05 -0.00 -0.04 3.95 3.81 1n02A3 SER 56 HB3 -0.43 -0.03 -0.12 -0.04 3.93 3.31 1n02A3 GLN 57 H -0.07 0.47 -0.65 -0.55 8.47 7.67 1n02A3 GLN 57 HA -0.02 0.03 0.42 -0.75 4.36 4.04 1n02A3 GLN 57 HB2 0.01 -0.00 0.06 -0.04 2.15 2.18 1n02A3 GLN 57 HB3 0.00 -0.02 0.06 -0.04 2.02 2.03 1n02A3 GLN 57 HG2 -0.03 -0.04 0.05 -0.04 2.40 2.34 1n02A3 GLN 57 HG3 -0.05 0.14 0.11 -0.04 2.39 2.56 1n02A3 GLN 57 HE21 -0.03 -0.08 0.12 -0.04 6.97 6.94 1n02A3 GLN 57 HE22 -0.01 0.00 0.04 -0.04 7.69 7.68 1n02A3 THR 58 H 0.07 0.52 -0.03 -0.55 8.28 8.29 1n02A3 THR 58 HA 0.09 0.22 0.89 -0.75 4.39 4.83 1n02A3 THR 58 HB 0.09 -0.02 0.16 -0.04 4.32 4.51 1n02A3 THR 58 HG23 0.05 0.02 -0.16 -0.04 1.22 1.09 1n02A3 CYS 59 H 0.12 0.14 -0.02 -0.55 8.50 8.19 1n02A3 CYS 59 HA 0.26 0.26 1.19 -0.75 4.58 5.53 1n02A3 CYS 59 HB2 0.34 -0.13 -0.24 -0.04 2.97 2.90 1n02A3 CYS 59 HB3 0.18 0.13 -0.17 -0.04 2.97 3.07 1n02A3 TYR 60 H 0.10 0.63 0.30 -0.55 8.29 8.76 1n02A3 TYR 60 HA 0.01 0.11 0.75 -0.75 4.56 4.68 1n02A3 TYR 60 HB2 -0.05 -0.06 0.08 -0.04 3.06 2.99 1n02A3 TYR 60 HB3 -0.04 0.10 -0.17 -0.04 2.98 2.83 1n02A3 TYR 60 HD2 -0.07 0.00 -0.10 -0.04 7.15 6.94 1n02A3 TYR 60 HE2 -0.21 -0.01 -0.12 -0.04 6.85 6.46 1n02A3 ASN 61 H 0.07 0.15 0.16 -0.55 8.53 8.36 1n02A3 ASN 61 HA -0.02 0.06 0.35 -0.75 4.76 4.40 1n02A3 ASN 61 HB2 -0.39 0.18 -0.10 -0.04 2.88 2.53 1n02A3 ASN 61 HB3 -0.13 0.01 0.22 -0.04 2.79 2.85 1n02A3 ASN 61 HD21 -0.04 0.02 0.02 -0.04 7.03 6.98 1n02A3 ASN 61 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.70 1n02A3 SER 62 H 0.03 0.02 -0.02 -0.55 8.46 7.94 1n02A3 SER 62 HA 0.01 0.05 0.61 -0.75 4.49 4.41 1n02A3 SER 62 HB2 0.10 0.06 0.14 -0.04 3.95 4.20 1n02A3 SER 62 HB3 0.14 -0.03 -0.10 -0.04 3.93 3.90 1n02A3 ALA 63 H -0.01 0.95 0.51 -0.55 8.40 9.30 1n02A3 ALA 63 HA 0.01 0.09 0.84 -0.75 4.34 4.53 1n02A3 ALA 63 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.34 1n02A3 ILE 64 H 0.02 0.19 0.20 -0.55 8.25 8.11 1n02A3 ILE 64 HA 0.01 0.16 1.06 -0.75 4.18 4.65 1n02A3 ILE 64 HB 0.04 -0.13 -0.18 -0.04 1.89 1.58 1n02A3 ILE 64 HG12 0.03 0.01 -0.12 -0.04 1.49 1.36 1n02A3 ILE 64 HG13 0.04 -0.04 -0.51 -0.04 1.21 0.65 1n02A3 ILE 64 HG23 0.07 0.03 -0.46 -0.04 0.93 0.53 1n02A3 ILE 64 HD13 0.07 0.01 -0.26 -0.04 0.88 0.66 1n02A3 GLN 65 H 0.02 0.61 0.11 -0.55 8.47 8.66 1n02A3 GLN 65 HA 0.01 0.17 0.86 -0.75 4.36 4.65 1n02A3 GLN 65 HB2 -0.00 -0.01 0.08 -0.04 2.15 2.18 1n02A3 GLN 65 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.99 1n02A3 GLN 65 HG2 0.00 0.13 -0.01 -0.04 2.40 2.48 1n02A3 GLN 65 HG3 -0.00 -0.03 -0.29 -0.04 2.39 2.02 1n02A3 GLN 65 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.95 1n02A3 GLN 65 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.62 1n02A3 GLY 66 H 0.02 0.25 0.06 -0.55 8.43 8.22 1n02A3 GLY 66 HA2 0.00 0.05 0.34 -0.51 4.01 3.90 1n02A3 GLY 66 HA3 -0.01 0.03 0.53 -0.51 4.01 4.05 1n02A3 SER 67 H -0.03 0.17 0.25 -0.55 8.46 8.31 1n02A3 SER 67 HA 0.16 0.21 0.73 -0.75 4.49 4.84 1n02A3 SER 67 HB2 -0.15 -0.11 0.16 -0.04 3.95 3.81 1n02A3 SER 67 HB3 -0.25 0.03 0.07 -0.04 3.93 3.74 1n02A3 VAL 68 H 0.03 0.35 0.02 -0.55 8.24 8.09 1n02A3 VAL 68 HA 0.04 0.19 1.04 -0.75 4.13 4.64 1n02A3 VAL 68 HB -0.00 0.05 0.04 -0.04 2.12 2.17 1n02A3 VAL 68 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1n02A3 VAL 68 HG23 0.01 -0.02 -0.03 -0.04 0.95 0.86 1n02A3 LEU 69 H -0.03 0.53 0.33 -0.55 8.37 8.66 1n02A3 LEU 69 HA -0.01 0.13 0.92 -0.75 4.35 4.63 1n02A3 LEU 69 HB2 -0.02 -0.02 -0.08 -0.04 1.64 1.48 1n02A3 LEU 69 HB3 -0.11 -0.01 0.13 -0.04 1.64 1.60 1n02A3 LEU 69 HG -0.24 -0.01 -0.33 -0.04 1.64 1.02 1n02A3 LEU 69 HD13 -0.03 0.03 -0.17 -0.04 0.93 0.72 1n02A3 LEU 69 HD23 -0.29 -0.02 -0.15 -0.04 0.89 0.39 1n02A3 THR 70 H -0.03 0.81 0.44 -0.55 8.28 8.94 1n02A3 THR 70 HA -0.08 0.26 1.09 -0.75 4.39 4.91 1n02A3 THR 70 HB -0.04 -0.01 0.06 -0.04 4.32 4.29 1n02A3 THR 70 HG23 -0.05 0.00 -0.10 -0.04 1.22 1.04 1n02A3 SER 71 H -0.10 0.49 0.29 -0.55 8.46 8.60 1n02A3 SER 71 HA -0.07 0.23 0.68 -0.75 4.49 4.58 1n02A3 SER 71 HB2 -0.00 -0.01 -0.10 -0.04 3.95 3.79 1n02A3 SER 71 HB3 -0.16 -0.02 -0.16 -0.04 3.93 3.55 1n02A3 THR 72 H -0.16 0.40 0.07 -0.55 8.28 8.05 1n02A3 THR 72 HA -0.08 0.05 0.74 -0.75 4.39 4.34 1n02A3 THR 72 HB -0.84 0.12 0.17 -0.04 4.32 3.74 1n02A3 THR 72 HG23 -0.16 -0.01 -0.18 -0.04 1.22 0.83 1n02A3 CYS 73 H 0.04 0.78 0.20 -0.55 8.50 8.97 1n02A3 CYS 73 HA 0.18 0.19 0.98 -0.75 4.58 5.17 1n02A3 CYS 73 HB2 0.04 0.36 0.05 -0.04 2.97 3.39 1n02A3 CYS 73 HB3 0.09 -0.08 -0.13 -0.04 2.97 2.81 1n02A3 GLU 74 H 0.20 0.43 0.16 -0.55 8.60 8.84 1n02A3 GLU 74 HA 0.15 0.16 0.73 -0.75 4.29 4.58 1n02A3 GLU 74 HB2 0.24 0.12 0.23 -0.04 2.09 2.64 1n02A3 GLU 74 HB3 0.09 -0.11 0.09 -0.04 1.99 2.01 1n02A3 GLU 74 HG2 -0.09 0.06 0.13 -0.04 2.34 2.40 1n02A3 GLU 74 HG3 -0.18 -0.03 0.12 -0.04 2.34 2.21 1n02A3 ARG 75 H -0.02 0.32 -0.06 -0.55 8.46 8.16 1n02A3 ARG 75 HA 0.01 0.15 0.35 -0.75 4.34 4.10 1n02A3 ARG 75 HB2 -0.02 0.04 -0.18 -0.04 1.90 1.70 1n02A3 ARG 75 HB3 -0.00 -0.01 -0.04 -0.04 1.80 1.71 1n02A3 ARG 75 HG2 0.02 0.11 -0.16 -0.04 1.67 1.60 1n02A3 ARG 75 HG3 0.02 -0.03 -0.26 -0.04 1.67 1.35 1n02A3 ARG 75 HD2 0.01 0.01 -0.12 -0.04 3.22 3.08 1n02A3 ARG 75 HD3 -0.00 0.01 -0.13 -0.04 3.22 3.06 1n02A3 THR 76 H 0.00 0.19 0.04 -0.55 8.28 7.97 1n02A3 THR 76 HA -0.00 0.09 0.31 -0.75 4.39 4.04 1n02A3 THR 76 HB -0.00 0.02 0.06 -0.04 4.32 4.36 1n02A3 THR 76 HG23 -0.00 0.01 0.01 -0.04 1.22 1.21 1n02A3 ASN 77 H -0.01 0.02 -0.55 -0.55 8.53 7.44 1n02A3 ASN 77 HA -0.02 0.12 0.55 -0.75 4.76 4.65 1n02A3 ASN 77 HB2 -0.02 -0.00 -0.02 -0.04 2.88 2.80 1n02A3 ASN 77 HB3 -0.02 0.03 0.12 -0.04 2.79 2.88 1n02A3 ASN 77 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 1n02A3 ASN 77 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 1n02A3 GLY 78 H -0.04 0.58 -0.52 -0.55 8.43 7.90 1n02A3 GLY 78 HA2 -0.10 -0.03 0.37 -0.51 4.01 3.74 1n02A3 GLY 78 HA3 -0.07 0.12 0.64 -0.51 4.01 4.19 1n02A3 GLY 79 H -0.28 0.13 0.18 -0.55 8.43 7.91 1n02A3 GLY 79 HA2 -0.42 0.02 0.32 -0.51 4.01 3.41 1n02A3 GLY 79 HA3 -0.16 0.25 0.90 -0.51 4.01 4.49 1n02A3 TYR 80 H -0.02 0.22 0.18 -0.55 8.29 8.12 1n02A3 TYR 80 HA 0.09 0.19 0.85 -0.75 4.56 4.94 1n02A3 TYR 80 HB2 0.14 -0.01 -0.00 -0.04 3.06 3.15 1n02A3 TYR 80 HB3 0.27 0.00 -0.11 -0.04 2.98 3.09 1n02A3 TYR 80 HD2 0.14 0.03 -0.08 -0.04 7.15 7.20 1n02A3 TYR 80 HE2 -0.06 0.02 -0.05 -0.04 6.85 6.72 1n02A3 ASN 81 H 0.17 0.80 0.21 -0.55 8.53 9.16 1n02A3 ASN 81 HA 0.06 0.03 0.70 -0.75 4.76 4.80 1n02A3 ASN 81 HB2 0.04 -0.01 -0.24 -0.04 2.88 2.63 1n02A3 ASN 81 HB3 0.03 0.07 0.02 -0.04 2.79 2.87 1n02A3 ASN 81 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 1n02A3 ASN 81 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 1n02A3 THR 82 H 0.00 0.14 0.18 -0.55 8.28 8.06 1n02A3 THR 82 HA -0.04 0.17 1.16 -0.75 4.39 4.92 1n02A3 THR 82 HB -0.08 -0.08 -0.08 -0.04 4.32 4.04 1n02A3 THR 82 HG23 -0.03 -0.01 0.07 -0.04 1.22 1.21 1n02A3 SER 83 H -0.07 0.42 0.42 -0.55 8.46 8.69 1n02A3 SER 83 HA -0.05 0.18 1.00 -0.75 4.49 4.86 1n02A3 SER 83 HB2 -0.07 0.01 0.18 -0.04 3.95 4.04 1n02A3 SER 83 HB3 -0.05 0.20 0.06 -0.04 3.93 4.10 1n02A3 SER 84 H -0.06 0.19 0.24 -0.55 8.46 8.29 1n02A3 SER 84 HA -0.09 0.41 1.15 -0.75 4.49 5.20 1n02A3 SER 84 HB2 -0.04 -0.03 -0.02 -0.04 3.95 3.81 1n02A3 SER 84 HB3 -0.05 0.02 -0.06 -0.04 3.93 3.80 1n02A3 ILE 85 H -0.10 0.40 0.29 -0.55 8.25 8.29 1n02A3 ILE 85 HA -0.09 0.15 0.80 -0.75 4.18 4.29 1n02A3 ILE 85 HB -0.26 0.11 -0.20 -0.04 1.89 1.50 1n02A3 ILE 85 HG12 -0.18 -0.02 0.14 -0.04 1.49 1.38 1n02A3 ILE 85 HG13 -0.64 0.08 -0.05 -0.04 1.21 0.56 1n02A3 ILE 85 HG23 -0.30 -0.00 -0.09 -0.04 0.93 0.50 1n02A3 ILE 85 HD13 -0.40 0.00 -0.35 -0.04 0.88 0.10 1n02A3 ASP 86 H 0.02 0.24 0.16 -0.55 8.40 8.27 1n02A3 ASP 86 HA 0.07 0.12 0.86 -0.75 4.63 4.93 1n02A3 ASP 86 HB2 0.04 0.04 0.05 -0.04 2.71 2.80 1n02A3 ASP 86 HB3 0.09 0.06 0.18 -0.04 2.70 2.99 1n02A3 LEU 87 H 0.18 0.54 0.31 -0.55 8.37 8.85 1n02A3 LEU 87 HA 0.50 0.20 0.81 -0.75 4.35 5.10 1n02A3 LEU 87 HB2 0.27 0.07 0.01 -0.04 1.64 1.95 1n02A3 LEU 87 HB3 0.29 -0.04 0.10 -0.04 1.64 1.96 1n02A3 LEU 87 HG 0.12 0.02 -0.08 -0.04 1.64 1.66 1n02A3 LEU 87 HD13 0.09 0.01 -0.11 -0.04 0.93 0.88 1n02A3 LEU 87 HD23 0.22 0.01 -0.17 -0.04 0.89 0.92 1n02A3 ASN 88 H 0.19 0.12 -0.00 -0.55 8.53 8.29 1n02A3 ASN 88 HA 0.25 -0.09 0.34 -0.75 4.76 4.51 1n02A3 ASN 88 HB2 -0.08 -0.05 0.13 -0.04 2.88 2.83 1n02A3 ASN 88 HB3 0.01 0.06 0.01 -0.04 2.79 2.84 1n02A3 ASN 88 HD21 -0.06 0.00 0.00 -0.04 7.03 6.93 1n02A3 ASN 88 HD22 -0.04 0.04 -0.05 -0.04 7.74 7.65 1n02A3 SER 89 H 0.09 -0.06 -0.73 -0.55 8.46 7.22 1n02A3 SER 89 HA -0.03 0.35 0.54 -0.75 4.49 4.61 1n02A3 SER 89 HB2 -0.01 -0.07 0.02 -0.04 3.95 3.85 1n02A3 SER 89 HB3 -0.12 0.08 -0.10 -0.04 3.93 3.74 1n02A3 VAL 90 H -0.08 0.02 -0.02 -0.55 8.24 7.61 1n02A3 VAL 90 HA -0.62 0.21 0.62 -0.75 4.13 3.58 1n02A3 VAL 90 HB -1.80 0.01 0.08 -0.04 2.12 0.36 1n02A3 VAL 90 HG13 -1.00 -0.01 0.05 -0.04 0.97 -0.03 1n02A3 VAL 90 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 1n02A3 ILE 91 H -0.08 0.28 0.01 -0.55 8.25 7.91 1n02A3 ILE 91 HA -0.18 0.27 0.48 -0.75 4.18 3.99 1n02A3 ILE 91 HB -0.76 -0.06 -0.09 -0.04 1.89 0.94 1n02A3 ILE 91 HG12 -0.28 -0.04 -0.19 -0.04 1.49 0.94 1n02A3 ILE 91 HG13 -0.18 0.03 -0.25 -0.04 1.21 0.78 1n02A3 ILE 91 HG23 -0.48 -0.05 -0.21 -0.04 0.93 0.15 1n02A3 ILE 91 HD13 -0.11 0.01 -0.10 -0.04 0.88 0.64 1n02A3 GLU 92 H -0.05 0.25 0.34 -0.55 8.60 8.60 1n02A3 GLU 92 HA 0.12 0.01 0.60 -0.75 4.29 4.27 1n02A3 GLU 92 HB2 -0.02 0.26 -0.24 -0.04 2.09 2.05 1n02A3 GLU 92 HB3 0.00 -0.05 -0.10 -0.04 1.99 1.79 1n02A3 GLU 92 HG2 0.02 0.02 -0.07 -0.04 2.34 2.26 1n02A3 GLU 92 HG3 0.03 -0.27 0.05 -0.04 2.34 2.11 1n02A3 ASN 93 H 0.06 0.21 -0.01 -0.55 8.53 8.25 1n02A3 ASN 93 HA 0.05 0.24 0.79 -0.75 4.76 5.09 1n02A3 ASN 93 HB2 0.10 0.01 -0.07 -0.04 2.88 2.87 1n02A3 ASN 93 HB3 0.04 0.05 0.18 -0.04 2.79 3.02 1n02A3 ASN 93 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.02 1n02A3 ASN 93 HD22 -0.04 0.63 -0.02 -0.04 7.74 8.27 1n02A3 VAL 94 H 0.02 0.97 0.19 -0.55 8.24 8.87 1n02A3 VAL 94 HA 0.00 0.15 0.79 -0.75 4.13 4.32 1n02A3 VAL 94 HB 0.01 0.05 0.13 -0.04 2.12 2.26 1n02A3 VAL 94 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 1n02A3 VAL 94 HG23 0.01 0.00 -0.14 -0.04 0.95 0.78 1n02A3 ASP 95 H -0.01 0.30 0.11 -0.55 8.40 8.25 1n02A3 ASP 95 HA -0.02 -0.11 0.37 -0.75 4.63 4.12 1n02A3 ASP 95 HB2 -0.01 -0.01 -0.09 -0.04 2.71 2.57 1n02A3 ASP 95 HB3 -0.00 0.19 0.06 -0.04 2.70 2.91 1n02A3 GLY 96 H -0.01 0.02 -0.60 -0.55 8.43 7.31 1n02A3 GLY 96 HA2 0.00 0.09 -0.06 -0.51 4.01 3.53 1n02A3 GLY 96 HA3 -0.00 0.14 0.58 -0.51 4.01 4.21 1n02A3 SER 97 H 0.02 -0.04 -0.28 -0.55 8.46 7.61 1n02A3 SER 97 HA 0.02 0.12 0.79 -0.75 4.49 4.67 1n02A3 SER 97 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 1n02A3 SER 97 HB3 0.02 -0.00 0.02 -0.04 3.93 3.93 1n02A3 LEU 98 H 0.01 0.13 0.07 -0.55 8.37 8.04 1n02A3 LEU 98 HA -0.02 0.35 0.61 -0.75 4.35 4.52 1n02A3 LEU 98 HB2 -0.04 0.10 -0.10 -0.04 1.64 1.56 1n02A3 LEU 98 HB3 -0.17 -0.04 -0.13 -0.04 1.64 1.26 1n02A3 LEU 98 HG 0.00 -0.03 -0.23 -0.04 1.64 1.33 1n02A3 LEU 98 HD13 -0.10 -0.02 -0.32 -0.04 0.93 0.45 1n02A3 LEU 98 HD23 0.02 -0.01 -0.33 -0.04 0.89 0.53 1n02A3 LYS 99 H -0.02 0.60 0.42 -0.55 8.42 8.86 1n02A3 LYS 99 HA 0.03 0.16 0.96 -0.75 4.32 4.72 1n02A3 LYS 99 HB2 0.00 0.01 0.01 -0.04 1.87 1.86 1n02A3 LYS 99 HB3 0.02 -0.08 -0.06 -0.04 1.79 1.62 1n02A3 LYS 99 HG2 0.02 0.11 -0.18 -0.04 1.46 1.38 1n02A3 LYS 99 HG3 0.01 0.04 -0.15 -0.04 1.46 1.32 1n02A3 LYS 99 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 1n02A3 LYS 99 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 1n02A3 LYS 99 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1n02A3 LYS 99 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1n02A3 TYR 100 H 0.12 0.14 0.14 -0.55 8.29 8.13 1n02A3 TYR 100 HA -0.19 0.22 0.38 -0.75 4.56 4.22 1n02A3 TYR 100 HB2 -0.51 -0.06 0.02 -0.04 3.06 2.47 1n02A3 TYR 100 HB3 -0.03 -0.02 0.04 -0.04 2.98 2.93 1n02A3 TYR 100 HD2 -0.43 -0.03 -0.20 -0.04 7.15 6.44 1n02A3 TYR 100 HE2 -0.16 -0.02 -0.05 -0.04 6.85 6.59 1n02A3 GLU 101 H 0.10 -0.08 -0.11 -0.55 8.60 7.97 1n02A3 GLU 101 HA 0.04 0.20 0.36 -0.75 4.29 4.14 1n02A3 GLU 101 HB2 0.08 -0.04 0.04 -0.04 2.09 2.12 1n02A3 GLU 101 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 1n02A3 GLU 101 HG2 0.02 0.00 0.00 -0.04 2.34 2.32 1n02A3 GLU 101 HG3 0.03 0.08 0.03 -0.04 2.34 2.43